2-[5-[4-(1,3-dioxolan-4-yl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

C28H38N4O7S — CID 146624421

About 2-[5-[4-(1,3-dioxolan-4-yl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

2-[5-[4-(1,3-dioxolan-4-yl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 146624421) has the molecular formula C28H38N4O7S and a molecular weight of 574.70 g/mol. Its IUPAC name is 2-[5-[4-(1,3-dioxolan-4-yl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[5-[4-(1,3-dioxolan-4-yl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
• PubChem CID: 146624421
• Molecular Formula: C28H38N4O7S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.25
• IUPAC Name: 2-[5-[4-(1,3-dioxolan-4-yl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
• SMILES: CCCOc1ccc(S(=O)(=O)N2CCC(C3COCO3)CC2)cc1-c1nc2c(CCC)c(CO)n(C)c2c(=O)[nH]1
• InChI: InChI=1S/C28H38N4O7S/c1-4-6-20-22(15-33)31(3)26-25(20)29-27(30-28(26)34)21-14-19(7-8-23(21)38-13-5-2)40(35,36)32-11-9-18(10-12-32)24-16-37-17-39-24/h7-8,14,18,24,33H,4-6,9-13,15-17H2,1-3H3,(H,29,30,34)
• InChIKey: VGMQPXGWYOMJAO-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 135.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(1,3-dioxolan-4-yl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?

The IUPAC name of 2-[5-[4-(1,3-dioxolan-4-yl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 146624421) is 2-[5-[4-(1,3-dioxolan-4-yl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 2-[5-[4-(1,3-dioxolan-4-yl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?

The canonical SMILES for 2-[5-[4-(1,3-dioxolan-4-yl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is CCCOc1ccc(S(=O)(=O)N2CCC(C3COCO3)CC2)cc1-c1nc2c(CCC)c(CO)n(C)c2c(=O)[nH]1.

What is the InChIKey of 2-[5-[4-(1,3-dioxolan-4-yl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?

The InChIKey is VGMQPXGWYOMJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O7S/c1-4-6-20-22(15-33)31(3)26-25(20)29-27(30-28(26)34)21-14-19(7-8-23(21)38-13-5-2)40(35,36)32-11-9-18(10-12-32)24-16-37-17-39-24/h7-8,14,18,24,33H,4-6,9-13,15-17H2,1-3H3,(H,29,30,34).

What are the key properties of 2-[5-[4-(1,3-dioxolan-4-yl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?

2-[5-[4-(1,3-dioxolan-4-yl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 574.70 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-(1,3-dioxolan-4-yl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 146624421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).